methyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate

C33H48N2O5 — CID 166449406

IUPACmethyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(O)=C(O)[C@@H]5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C33H48N2O5/c1-19-21-9-10-24-31(5,22(21)17-23(36)26(19)37)14-16-33(7)25-18-30(4,35-28(39)34-20(2)27(38)40-8)13-11-29(25,3)12-15-32(24,33)6/h9-10,17,19-20,25,36-37H,11-16,18H2,1-8H3,(H2,34,35,39)/t19-,20+,25-,29-,30-,31+,32-,33+/m1/s1
InChIKeyPHLJXAGVBMDBNR-LWEMQXMQSA-N
MW552.76 g/mol
LogP6.79
Rot. Bonds3

About methyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate

methyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate (PubChem CID 166449406) has the molecular formula C33H48N2O5 and a molecular weight of 552.76 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate
PubChem CID166449406
Molecular FormulaC33H48N2O5
Molecular Weight552.76 g/mol
Exact Mass552.36
IUPAC Namemethyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(O)=C(O)[C@@H]5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C33H48N2O5/c1-19-21-9-10-24-31(5,22(21)17-23(36)26(19)37)14-16-33(7)25-18-30(4,35-28(39)34-20(2)27(38)40-8)13-11-29(25,3)12-15-32(24,33)6/h9-10,17,19-20,25,36-37H,11-16,18H2,1-8H3,(H2,34,35,39)/t19-,20+,25-,29-,30-,31+,32-,33+/m1/s1
InChIKeyPHLJXAGVBMDBNR-LWEMQXMQSA-N
XLogP6.79
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamoylamino]-3-hydroxypropanoate
CID 177383086
methyl (2S)-2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamoylamino]-4-methylsulfanylbutanoate
CID 177383088
(6aS,6bS,8aS,11R,12aR,14aS)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydro-4H-picene-2,3-dione
CID 123530908
methyl (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 10928927
methyl (2R,4aR,6aS,6aS,14aR,14bS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 163073282
methyl 1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate
CID 14707060
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-propan-2-yl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197171
(2R,4aS,6aR,6aS,9S,14aS,14bR)-10-(2-carbamoylhydrazinyl)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 175315473
N-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-oxoacetamide
CID 170730108
(2-methoxy-2-oxoethyl) (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 59428287
N-[(2R,4aS,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetamide
CID 170730126
(2R,4aS,6aR,6aS,14aS,14bR)-N-(1,3-dihydroxypropan-2-yl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 129067122

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate (CID 166449406) is methyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate is COC(=O)[C@H](C)NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(O)=C(O)[C@@H]5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of methyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate?
The InChIKey is PHLJXAGVBMDBNR-LWEMQXMQSA-N. The full InChI is InChI=1S/C33H48N2O5/c1-19-21-9-10-24-31(5,22(21)17-23(36)26(19)37)14-16-33(7)25-18-30(4,35-28(39)34-20(2)27(38)40-8)13-11-29(25,3)12-15-32(24,33)6/h9-10,17,19-20,25,36-37H,11-16,18H2,1-8H3,(H2,34,35,39)/t19-,20+,25-,29-,30-,31+,32-,33+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate?
methyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate has a molecular weight of 552.76 g/mol, XLogP of 6.79, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,4aS,6aS,6aS,9R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,9,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]propanoate is sourced from PubChem (CID 166449406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).